2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide

C12H13N3S — CID 28602187

IUPAC2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C)n(-c2ccccc2C(N)=S)n1
InChIInChI=1S/C12H13N3S/c1-8-7-9(2)15(14-8)11-6-4-3-5-10(11)12(13)16/h3-7H,1-2H3,(H2,13,16)
InChIKeyZJTNKGAFVYSTMY-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.12
Rot. Bonds2

About 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide

2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 28602187) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
PubChem CID28602187
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C)n(-c2ccccc2C(N)=S)n1
InChIInChI=1S/C12H13N3S/c1-8-7-9(2)15(14-8)11-6-4-3-5-10(11)12(13)16/h3-7H,1-2H3,(H2,13,16)
InChIKeyZJTNKGAFVYSTMY-UHFFFAOYSA-N
XLogP2.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139
2-(3,5-dimethylpyrazol-1-yl)phenol
CID 761553
3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole
CID 82078471
carbonic acid;2-(3,5-dimethylpyrazol-1-yl)phenol
CID 118510416
[2-(3,5-dimethylpyrazol-1-yl)phenyl]methanol
CID 12746736
bis[2-(3,5-dimethylpyrazol-1-yl)phenyl]diazene
CID 12718144
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
2-amino-1-[2-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 83823935
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarboximidamide
CID 114904706
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzamide
CID 114907640
2-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 63811010
2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876845

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide (CID 28602187) is 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide is Cc1cc(C)n(-c2ccccc2C(N)=S)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is ZJTNKGAFVYSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-7-9(2)15(14-8)11-6-4-3-5-10(11)12(13)16/h3-7H,1-2H3,(H2,13,16).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 231.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 28602187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).